acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)

C76H59F8I4NO11S2+2 — CID 161313732

IUPACacetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)
SMILESCC#N.CC(F)(F)C(F)(F)C(=O)OCc1ccc(C(=O)O)cc1.CC(F)(F)C(F)(F)C(=O)OCc1ccc(C(=O)Oc2c(I)cc(C=O)cc2I)cc1.O=Cc1cc(I)c(O)c(I)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H12F4I2O5.2C18H15S.C12H10F4O4.C7H4I2O2.C2H3N/c1-18(20,21)19(22,23)17(28)29-9-10-2-4-12(5-3-10)16(27)30-15-13(24)6-11(8-26)7-14(15)25;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(13,14)12(15,16)10(19)20-6-7-2-4-8(5-3-7)9(17)18;8-5-1-4(3-10)2-6(9)7(5)11;1-2-3/h2-8H,9H2,1H3;2*1-15H;2-5H,6H2,1H3,(H,17,18);1-3,11H;1H3/q;2*+1;;;
InChIKeyVJFOVQMXYVNBHP-UHFFFAOYSA-N
MW1886.04 g/mol
LogP20.49
Rot. Bonds19

About acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)

acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium) (PubChem CID 161313732) has the molecular formula C76H59F8I4NO11S2+2 and a molecular weight of 1886.04 g/mol. Its IUPAC name is acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium).

Molecular Properties

Compound Nameacetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)
PubChem CID161313732
Molecular FormulaC76H59F8I4NO11S2+2
Molecular Weight1886.04 g/mol
Exact Mass1884.96
IUPAC Nameacetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)
SMILESCC#N.CC(F)(F)C(F)(F)C(=O)OCc1ccc(C(=O)O)cc1.CC(F)(F)C(F)(F)C(=O)OCc1ccc(C(=O)Oc2c(I)cc(C=O)cc2I)cc1.O=Cc1cc(I)c(O)c(I)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H12F4I2O5.2C18H15S.C12H10F4O4.C7H4I2O2.C2H3N/c1-18(20,21)19(22,23)17(28)29-9-10-2-4-12(5-3-10)16(27)30-15-13(24)6-11(8-26)7-14(15)25;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(13,14)12(15,16)10(19)20-6-7-2-4-8(5-3-7)9(17)18;8-5-1-4(3-10)2-6(9)7(5)11;1-2-3/h2-8H,9H2,1H3;2*1-15H;2-5H,6H2,1H3,(H,17,18);1-3,11H;1H3/q;2*+1;;;
InChIKeyVJFOVQMXYVNBHP-UHFFFAOYSA-N
XLogP20.49
TPSA194.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.04
LogP ≤ 520.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium) with MolForge

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Related Compounds

[4-(hydroxymethyl)-2,6-diiodophenyl] 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate
CID 157376548
4-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]benzoic acid
CID 176720410
4-hydroxy-3-iodo-5-phenylmethoxybenzaldehyde
CID 22456878
4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid
CID 154609660
benzyl 4-acetylbenzoate
CID 590101
4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid
CID 21286600
4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
CID 3997535
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126236535
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid
CID 155631889
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)?
The IUPAC name of acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium) (CID 161313732) is acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium).
What is the SMILES notation for acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)?
The canonical SMILES for acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium) is CC#N.CC(F)(F)C(F)(F)C(=O)OCc1ccc(C(=O)O)cc1.CC(F)(F)C(F)(F)C(=O)OCc1ccc(C(=O)Oc2c(I)cc(C=O)cc2I)cc1.O=Cc1cc(I)c(O)c(I)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)?
The InChIKey is VJFOVQMXYVNBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4I2O5.2C18H15S.C12H10F4O4.C7H4I2O2.C2H3N/c1-18(20,21)19(22,23)17(28)29-9-10-2-4-12(5-3-10)16(27)30-15-13(24)6-11(8-26)7-14(15)25;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(13,14)12(15,16)10(19)20-6-7-2-4-8(5-3-7)9(17)18;8-5-1-4(3-10)2-6(9)7(5)11;1-2-3/h2-8H,9H2,1H3;2*1-15H;2-5H,6H2,1H3,(H,17,18);1-3,11H;1H3/q;2*+1;;;.
What are the key properties of acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium)?
acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium) has a molecular weight of 1886.04 g/mol, XLogP of 20.49, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(4-formyl-2,6-diiodophenyl) 4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoate;4-hydroxy-3,5-diiodobenzaldehyde;4-(2,2,3,3-tetrafluorobutanoyloxymethyl)benzoic acid;bis(triphenylsulfanium) is sourced from PubChem (CID 161313732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).